methyl 5-[2-[4-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylate

C37H44N6O5 — CID 170068085

About methyl 5-[2-[4-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylate

methyl 5-[2-[4-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylate (PubChem CID 170068085) has the molecular formula C37H44N6O5 and a molecular weight of 652.80 g/mol. Its IUPAC name is methyl 5-[2-[4-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[4-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylate
• PubChem CID: 170068085
• Molecular Formula: C37H44N6O5
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.34
• IUPAC Name: methyl 5-[2-[4-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(N2CCC3(CC2)CC(N2CCN(Cc4cc(OC)c(-c5cn(C)c(=O)c6cnccc56)cc4OC)CC2)C3)cn1
• InChI: InChI=1S/C37H44N6O5/c1-40-24-31(28-7-10-38-22-30(28)35(40)44)29-18-33(46-2)25(17-34(29)47-3)23-41-13-15-43(16-14-41)27-19-37(20-27)8-11-42(12-9-37)26-5-6-32(39-21-26)36(45)48-4/h5-7,10,17-18,21-22,24,27H,8-9,11-16,19-20,23H2,1-4H3
• InChIKey: KCCORKGWUPYXKR-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 102.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[4-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[2-[4-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylate (CID 170068085) is methyl 5-[2-[4-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[2-[4-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[2-[4-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylate is COC(=O)c1ccc(N2CCC3(CC2)CC(N2CCN(Cc4cc(OC)c(-c5cn(C)c(=O)c6cnccc56)cc4OC)CC2)C3)cn1.

What is the InChIKey of methyl 5-[2-[4-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylate?

The InChIKey is KCCORKGWUPYXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O5/c1-40-24-31(28-7-10-38-22-30(28)35(40)44)29-18-33(46-2)25(17-34(29)47-3)23-41-13-15-43(16-14-41)27-19-37(20-27)8-11-42(12-9-37)26-5-6-32(39-21-26)36(45)48-4/h5-7,10,17-18,21-22,24,27H,8-9,11-16,19-20,23H2,1-4H3.

What are the key properties of methyl 5-[2-[4-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylate?

methyl 5-[2-[4-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylate has a molecular weight of 652.80 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[4-[[2,5-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylate is sourced from PubChem (CID 170068085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).